Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H

Y. C. Zhang, L. X. Zhan, Q. G. Zhang, W. Zhu, J. Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

The TD quantum wavepacket method has been applied to study the dynamics of ion molecule reaction of N+ + H2 on the WSS (Wilhelmsson, Siegbahn and Schinke) potential energy surface. Total reaction probabilities for the N+ + H2 reaction are calculated as a function of translational energy for a number of rotational states of H2. The reaction probability from the ground states show numerous narrow resonances that are typically on the order of several picoseconds as well as a threshold energy due to endothermicity of the reaction.

Original languageEnglish (US)
Pages (from-to)27-32
Number of pages6
JournalChemical Physics Letters
Volume300
Issue number1-2
DOIs
StatePublished - Jan 29 1999

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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